2-methyl-1-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol

C27H24F7NO4 — CID 24767872

IUPAC2-methyl-1-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol
SMILESCC(C)(O)CN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2OCC1c1cccc(OC(F)(F)C(F)F)c1
InChIInChI=1S/C27H24F7NO4/c1-25(2,36)15-35-21-11-5-10-20(16-6-3-9-19(12-16)39-27(32,33)34)23(21)37-14-22(35)17-7-4-8-18(13-17)38-26(30,31)24(28)29/h3-13,22,24,36H,14-15H2,1-2H3
InChIKeyKBKVJQZJTBJJNV-UHFFFAOYSA-N
MW559.48 g/mol
LogP7.20
Rot. Bonds8

About 2-methyl-1-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol

2-methyl-1-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol (PubChem CID 24767872) has the molecular formula C27H24F7NO4 and a molecular weight of 559.48 g/mol. Its IUPAC name is 2-methyl-1-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol.

Molecular Properties

Compound Name2-methyl-1-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol
PubChem CID24767872
Molecular FormulaC27H24F7NO4
Molecular Weight559.48 g/mol
Exact Mass559.16
IUPAC Name2-methyl-1-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol
SMILESCC(C)(O)CN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2OCC1c1cccc(OC(F)(F)C(F)F)c1
InChIInChI=1S/C27H24F7NO4/c1-25(2,36)15-35-21-11-5-10-20(16-6-3-9-19(12-16)39-27(32,33)34)23(21)37-14-22(35)17-7-4-8-18(13-17)38-26(30,31)24(28)29/h3-13,22,24,36H,14-15H2,1-2H3
InChIKeyKBKVJQZJTBJJNV-UHFFFAOYSA-N
XLogP7.20
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.48
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol?
The IUPAC name of 2-methyl-1-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol (CID 24767872) is 2-methyl-1-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol.
What is the SMILES notation for 2-methyl-1-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol?
The canonical SMILES for 2-methyl-1-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol is CC(C)(O)CN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2OCC1c1cccc(OC(F)(F)C(F)F)c1.
What is the InChIKey of 2-methyl-1-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol?
The InChIKey is KBKVJQZJTBJJNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F7NO4/c1-25(2,36)15-35-21-11-5-10-20(16-6-3-9-19(12-16)39-27(32,33)34)23(21)37-14-22(35)17-7-4-8-18(13-17)38-26(30,31)24(28)29/h3-13,22,24,36H,14-15H2,1-2H3.
What are the key properties of 2-methyl-1-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol?
2-methyl-1-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol has a molecular weight of 559.48 g/mol, XLogP of 7.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol is sourced from PubChem (CID 24767872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).